4-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

• ChemBase编号: 330810
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n12c(=O)cc(c3c1c(CCC2)ccc3)CN1CCN(CCn2ncnc2)CC1
• Canonical SMILES: O=c1cc(CN2CCN(CC2)CCn2cncn2)c2c3n1CCCc3ccc2
• InChI: InChI=1S/C21H26N6O/c28-20-13-18(19-5-1-3-17-4-2-6-27(20)21(17)19)14-25-9-7-24(8-10-25)11-12-26-16-22-15-23-26/h1,3,5,13,15-16H,2,4,6-12,14H2
• InChIKey: DDNYLPVUVVGGNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• IUPAC传统名: 4-({4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• 别名: 7-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3022221
• LogD (pH = 7.4): 0.44736403
• Log P: 1.0632164
• 摩尔折射率: 122.3058 cm^3
• 极化性: 41.597248 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.7
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 5